1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole

C10H7Br2N3O4S — CID 1076565

IUPAC1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H7Br2N3O4S/c1-6-13-5-10(15(16)17)14(6)20(18,19)9-4-7(11)2-3-8(9)12/h2-5H,1H3
InChIKeyZJFGGBFKQYLLGY-UHFFFAOYSA-N
MW425.06 g/mol
LogP2.86
Rot. Bonds3

About 1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole

1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole (PubChem CID 1076565) has the molecular formula C10H7Br2N3O4S and a molecular weight of 425.06 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole
PubChem CID1076565
Molecular FormulaC10H7Br2N3O4S
Molecular Weight425.06 g/mol
Exact Mass422.85
IUPAC Name1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H7Br2N3O4S/c1-6-13-5-10(15(16)17)14(6)20(18,19)9-4-7(11)2-3-8(9)12/h2-5H,1H3
InChIKeyZJFGGBFKQYLLGY-UHFFFAOYSA-N
XLogP2.86
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.06
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole?
The IUPAC name of 1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole (CID 1076565) is 1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole?
The InChIKey is ZJFGGBFKQYLLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2N3O4S/c1-6-13-5-10(15(16)17)14(6)20(18,19)9-4-7(11)2-3-8(9)12/h2-5H,1H3.
What are the key properties of 1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole?
1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole has a molecular weight of 425.06 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)sulfonyl-2-methyl-5-nitroimidazole is sourced from PubChem (CID 1076565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).